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CHEMBRIDGE-ZINC01200227

 MMsINC code: MMs00686406
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C18H20N2O5S/c1-5-13-11(4)26-17(15(13)18(22)25-6-2)19-16(21)12-8-7-10(3)14(9-12)20(23)24/h7-9H,5-6H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=100.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -5.9686  SlogP: 4.26451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450128  Sterimol/B1: 2.15983  Sterimol/B2: 4.82675  Sterimol/B3: 5.12705
  Sterimol/B4: 7.62955  Sterimol/L: 16.7892 
 
 Surface and Volume Properties
  Accessible surface: 635.992  Positive charged surface: 342.67  Negative charged surface: 293.322  Volume: 340.25
  Hydrophobic surface: 460.715  Hydrophilic surface: 175.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.